5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 323704
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)C)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H33N3O2/c1-6-23(21(27)26(14-16(2)3)22(28)24-23)20-7-9-25(10-8-20)15-19-12-17(4)11-18(5)13-19/h11-13,20H,2,6-10,14-15H2,1,3-5H3,(H,24,28)
• InChIKey: XUIKTIMBPZFGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.666557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9788417
• LogD (pH = 7.4): 2.5946941
• Log P: 4.154034
• 摩尔折射率: 113.3342 cm^3
• 极化性: 43.724697 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5